(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxyquinolin-3-yl}methyl)amine

• ChemBase编号: 387909
• 分子式: C30H36FN5O
• 平均质量: 501.6381432
• 单一同位素质量: 501.29038902
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)ccc(c2)OC)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCCN1CC2CC1C=C2)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H36FN5O/c1-37-28-10-4-23-18-24(20-32-11-2-12-36-21-22-3-7-27(36)17-22)30(33-29(23)19-28)35-15-13-34(14-16-35)26-8-5-25(31)6-9-26/h3-10,18-19,22,27,32H,2,11-17,20-21H2,1H3
• InChIKey: MYEACKGNXZMRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxyquinolin-3-yl}methyl)amine
• IUPAC传统名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxyquinolin-3-yl}methyl)amine
• 别名: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-({2-[4-(4-fluorophenyl)-1-piperazinyl]-7-methoxy-3-quinolinyl}methyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3807116
• LogD (pH = 7.4): 2.3549924
• Log P: 4.7891846
• 摩尔折射率: 149.5969 cm^3
• 极化性: 57.39607 Å^3
• 极化表面积: 43.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.74
• LOG S: -5.54
• 极化表面积: 43.87 Å^2
• 可自由旋转的化学键: 8